methyl 4-[3-[(4-benzoylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-benzyl-4-oxobutanoate

C38H31Cl2NO6S — CID 11274003

IUPACmethyl 4-[3-[(4-benzoylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-benzyl-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1cccc(N(Cc2ccc(C(=O)c3ccccc3)cc2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1)Cc1ccccc1
InChIInChI=1S/C38H31Cl2NO6S/c1-47-38(44)31(21-26-9-4-2-5-10-26)23-36(42)30-13-8-14-32(22-30)41(48(45,46)33-19-20-34(39)35(40)24-33)25-27-15-17-29(18-16-27)37(43)28-11-6-3-7-12-28/h2-20,22,24,31H,21,23,25H2,1H3
InChIKeyWQKZHVLFLQRBKC-UHFFFAOYSA-N
MW700.64 g/mol
LogP8.22
Rot. Bonds13

About methyl 4-[3-[(4-benzoylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-benzyl-4-oxobutanoate

methyl 4-[3-[(4-benzoylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-benzyl-4-oxobutanoate (PubChem CID 11274003) has the molecular formula C38H31Cl2NO6S and a molecular weight of 700.64 g/mol. Its IUPAC name is methyl 4-[3-[(4-benzoylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-benzyl-4-oxobutanoate.

Molecular Properties

Compound Namemethyl 4-[3-[(4-benzoylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-benzyl-4-oxobutanoate
PubChem CID11274003
Molecular FormulaC38H31Cl2NO6S
Molecular Weight700.64 g/mol
Exact Mass699.12
IUPAC Namemethyl 4-[3-[(4-benzoylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-benzyl-4-oxobutanoate
SMILESCOC(=O)C(CC(=O)c1cccc(N(Cc2ccc(C(=O)c3ccccc3)cc2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1)Cc1ccccc1
InChIInChI=1S/C38H31Cl2NO6S/c1-47-38(44)31(21-26-9-4-2-5-10-26)23-36(42)30-13-8-14-32(22-30)41(48(45,46)33-19-20-34(39)35(40)24-33)25-27-15-17-29(18-16-27)37(43)28-11-6-3-7-12-28/h2-20,22,24,31H,21,23,25H2,1H3
InChIKeyWQKZHVLFLQRBKC-UHFFFAOYSA-N
XLogP8.22
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.64
LogP ≤ 58.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[3-[(4-benzoylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-benzyl-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[(4-benzoylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-benzyl-4-oxobutanoate?
The IUPAC name of methyl 4-[3-[(4-benzoylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-benzyl-4-oxobutanoate (CID 11274003) is methyl 4-[3-[(4-benzoylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-benzyl-4-oxobutanoate.
What is the SMILES notation for methyl 4-[3-[(4-benzoylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-benzyl-4-oxobutanoate?
The canonical SMILES for methyl 4-[3-[(4-benzoylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-benzyl-4-oxobutanoate is COC(=O)C(CC(=O)c1cccc(N(Cc2ccc(C(=O)c3ccccc3)cc2)S(=O)(=O)c2ccc(Cl)c(Cl)c2)c1)Cc1ccccc1.
What is the InChIKey of methyl 4-[3-[(4-benzoylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-benzyl-4-oxobutanoate?
The InChIKey is WQKZHVLFLQRBKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H31Cl2NO6S/c1-47-38(44)31(21-26-9-4-2-5-10-26)23-36(42)30-13-8-14-32(22-30)41(48(45,46)33-19-20-34(39)35(40)24-33)25-27-15-17-29(18-16-27)37(43)28-11-6-3-7-12-28/h2-20,22,24,31H,21,23,25H2,1H3.
What are the key properties of methyl 4-[3-[(4-benzoylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-benzyl-4-oxobutanoate?
methyl 4-[3-[(4-benzoylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-benzyl-4-oxobutanoate has a molecular weight of 700.64 g/mol, XLogP of 8.22, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[(4-benzoylphenyl)methyl-(3,4-dichlorophenyl)sulfonylamino]phenyl]-2-benzyl-4-oxobutanoate is sourced from PubChem (CID 11274003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).